Gaussian 09 GINC-KIMIK2133 CBGUSER 000023743 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 92.0523 0 1 AuxInfo=1/0/N:7,5,4,6,3,2,1/rA:17OOCCCCCHHHHHHHHHH/rB:;s1s2;s3;s4;s1s5;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1510.inp" -scrdir="/scratch/" chk=000023743.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000023743 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 3 6 3 17 4 7 5 8 9 6 10 11 12 13 14 15 16 1.4373 1.4352 1.4276 0.9718 1.5234 1.5209 1.5108 1.0966 1.0941 1.5136 1.0964 1.0932 1.0936 1.0951 1.0951 1.0949 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 3 3 1 1 1 2 2 4 3 3 3 5 5 8 4 4 4 6 6 10 1 1 1 5 5 12 3 3 3 14 14 15 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 6 17 2 4 7 4 7 7 5 8 9 8 9 9 6 10 11 10 11 11 5 12 13 12 13 13 14 15 16 15 16 16 108.7849 108.1645 110.404 105.6553 109.8253 108.3634 109.8038 112.711 101.6461 111.1663 113.6122 109.0351 112.2538 108.9273 102.0132 110.0331 113.6809 110.0262 112.9299 108.0621 107.1326 109.6902 107.6211 112.5306 111.1823 108.5606 111.3551 111.2353 110.5194 109.2468 106.9468 107.3642 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 6 6 6 3 3 3 17 17 17 1 1 1 2 2 2 7 7 7 1 1 1 2 2 2 4 4 4 3 3 3 8 8 8 9 9 9 4 4 4 10 10 10 11 11 11 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 3 3 3 6 6 6 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 2 4 7 5 12 13 1 4 7 5 8 9 5 8 9 5 8 9 14 15 16 14 15 16 14 15 16 6 10 11 6 10 11 6 10 11 1 12 13 1 12 13 1 12 13 99.9008 -17.0566 -138.8768 -7.2525 -129.6769 112.3937 84.7182 -160.0147 -36.517 34.235 -81.6711 155.0388 -84.0933 160.0005 36.7105 154.1767 38.2706 -85.0195 57.9791 -179.9036 -60.7396 179.5614 -58.3213 60.8427 -59.5276 62.5896 -178.2464 -37.276 79.4841 -159.1653 80.1822 -163.0577 -41.7071 -159.026 -42.2659 79.0847 28.4848 149.1216 -88.8501 -88.2804 32.3565 154.3847 150.8888 -88.4743 33.554 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 102 102 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1953 NPrTT= 9768 LenC2= 1936 LenP2D= 7388. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 3.80D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00410 0.00531 0.00784 0.03094 0.03376 0.04744 0.05250 0.05460 0.05698 0.05744 0.05828 0.06054 0.06222 0.06998 0.07089 0.07725 0.09776 0.11251 0.11464 0.12058 0.13818 0.16009 0.16030 0.16251 0.17810 0.20054 0.21967 0.28431 0.29245 0.30307 0.32287 0.33901 0.34115 0.34185 0.34198 0.34258 0.34319 0.34382 0.34414 0.35086 0.37115 0.39071 0.43920 0.54452 RFO step: Lambda=-2.06315720D-07. 1 2 3 0.00227300 0.00000562 0.00000000 0.00000429 0.00000036 0.00000036 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 2.78293 2.82112 2.78728 1.87448 2.90838 2.88953 2.92972 2.08753 2.08041 2.92987 2.08319 2.08446 2.08639 2.09024 2.08421 2.08481 2.08845 1.89680 1.87898 1.91689 1.83418 1.87331 1.83796 1.94088 2.05582 1.78645 1.90906 1.94068 1.94371 1.97304 1.90786 1.80237 1.90668 1.96716 1.92773 1.95817 1.90002 1.85866 1.89642 1.86392 1.97077 1.96256 1.90681 1.93274 1.91930 1.92431 1.90732 1.88380 1.89562 1.54285 -0.42630 -2.62816 0.03511 -2.09263 2.13564 0.94498 2.91168 -1.12601 0.64169 -1.42116 2.75323 -1.38256 2.83777 0.72898 2.72560 0.66274 -1.44605 1.10189 -3.07156 -0.98176 -3.08431 -0.97457 1.11523 -0.96133 1.14841 -3.04498 -0.60603 1.44566 -2.72300 1.43209 -2.79942 -0.68489 -2.69509 -0.64341 1.47111 0.36354 2.44343 -1.67218 -1.67331 0.40659 2.57416 2.48659 -1.71670 0.45087 0.00018 0.00010 -0.00013 -0.00006 -0.00009 -0.00003 0.00000 -0.00001 -0.00001 -0.00009 0.00000 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00006 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00002 0.00000 0.00002 0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00065 0.00045 0.00000 -0.00016 -0.00058 -0.00033 -0.00012 -0.00010 0.00003 -0.00005 -0.00008 -0.00005 -0.00005 -0.00023 -0.00003 -0.00010 0.00006 -0.00068 0.00012 0.00017 -0.00029 -0.00050 0.00003 0.00014 0.00044 0.00016 -0.00017 0.00059 -0.00020 -0.00023 -0.00013 0.00048 -0.00007 -0.00026 -0.00001 0.00005 -0.00017 0.00023 0.00002 -0.00074 -0.00032 0.00064 0.00012 0.00024 0.00038 0.00003 -0.00022 -0.00037 -0.00009 -0.00396 -0.00393 -0.00400 0.00495 0.00518 0.00543 0.00447 0.00423 0.00490 0.00138 0.00160 0.00149 0.00130 0.00153 0.00142 0.00078 0.00101 0.00090 0.00044 0.00058 0.00073 0.00041 0.00055 0.00070 0.00092 0.00106 0.00120 0.00154 0.00174 0.00131 0.00134 0.00154 0.00111 0.00084 0.00104 0.00061 -0.00401 -0.00402 -0.00360 -0.00418 -0.00418 -0.00377 -0.00399 -0.00400 -0.00358 0.00006 0.00011 -0.00033 0.00003 0.00005 0.00007 0.00016 0.00007 -0.00003 -0.00005 0.00005 0.00002 0.00003 0.00003 0.00003 0.00007 -0.00005 0.00006 -0.00001 -0.00003 -0.00029 0.00000 0.00014 0.00010 0.00006 0.00010 -0.00008 -0.00001 0.00006 0.00001 -0.00006 -0.00002 0.00020 -0.00005 -0.00011 0.00004 -0.00007 0.00000 0.00006 0.00014 -0.00014 0.00001 -0.00005 -0.00006 -0.00003 -0.00011 0.00005 0.00009 0.00006 -0.00082 -0.00082 -0.00072 0.00094 0.00107 0.00102 0.00003 -0.00025 0.00000 0.00039 0.00031 0.00045 0.00049 0.00041 0.00055 0.00020 0.00012 0.00026 0.00050 0.00051 0.00050 0.00052 0.00053 0.00051 0.00084 0.00085 0.00084 0.00011 0.00006 0.00009 0.00009 0.00005 0.00007 0.00006 0.00002 0.00004 -0.00067 -0.00067 -0.00085 -0.00084 -0.00085 -0.00102 -0.00071 -0.00072 -0.00089 0.00071 0.00057 -0.00033 -0.00013 -0.00054 -0.00026 0.00004 -0.00003 -0.00001 -0.00010 -0.00003 -0.00003 -0.00002 -0.00019 -0.00001 -0.00002 0.00001 -0.00062 0.00011 0.00013 -0.00058 -0.00050 0.00017 0.00024 0.00050 0.00026 -0.00025 0.00058 -0.00015 -0.00022 -0.00019 0.00046 0.00013 -0.00030 -0.00012 0.00010 -0.00023 0.00023 0.00008 -0.00059 -0.00046 0.00064 0.00007 0.00018 0.00035 -0.00008 -0.00016 -0.00028 -0.00002 -0.00478 -0.00474 -0.00472 0.00588 0.00625 0.00645 0.00450 0.00398 0.00489 0.00176 0.00191 0.00194 0.00179 0.00194 0.00197 0.00098 0.00113 0.00116 0.00094 0.00109 0.00123 0.00093 0.00107 0.00121 0.00176 0.00191 0.00205 0.00165 0.00180 0.00140 0.00143 0.00159 0.00118 0.00090 0.00106 0.00066 -0.00468 -0.00469 -0.00445 -0.00502 -0.00503 -0.00479 -0.00470 -0.00472 -0.00447 2.78364 2.82169 2.78696 1.87434 2.90784 2.88928 2.92976 2.08750 2.08040 2.92977 2.08316 2.08443 2.08637 2.09005 2.08421 2.08479 2.08847 1.89619 1.87909 1.91702 1.83360 1.87280 1.83814 1.94111 2.05632 1.78671 1.90881 1.94126 1.94357 1.97281 1.90768 1.80283 1.90681 1.96686 1.92761 1.95826 1.89978 1.85888 1.89650 1.86332 1.97031 1.96320 1.90688 1.93292 1.91965 1.92423 1.90715 1.88352 1.89560 1.53807 -0.43105 -2.63288 0.04100 -2.08638 2.14209 0.94948 2.91566 -1.12112 0.64345 -1.41926 2.75517 -1.38077 2.83971 0.73095 2.72658 0.66387 -1.44489 1.10283 -3.07047 -0.98054 -3.08338 -0.97349 1.11644 -0.95957 1.15032 -3.04294 -0.60438 1.44746 -2.72160 1.43352 -2.79783 -0.68371 -2.69419 -0.64235 1.47177 0.35887 2.43874 -1.67662 -1.67833 0.40155 2.56937 2.48189 -1.72142 0.44640 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000184 0.000032 0.007666 0.002273 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.506370e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 3 6 3 17 4 7 5 8 9 6 10 11 12 13 14 15 16 1.4727 1.4929 1.475 0.9919 1.539 1.5291 1.5503 1.1047 1.1009 1.5504 1.1024 1.1031 1.1041 1.1061 1.1029 1.1032 1.1052 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 3 3 1 1 1 2 2 4 3 3 3 5 5 8 4 4 4 6 6 10 1 1 1 5 5 12 3 3 3 14 14 15 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 6 17 2 4 7 4 7 7 5 8 9 8 9 9 6 10 11 10 11 11 5 12 13 12 13 13 14 15 16 15 16 16 108.6788 107.6576 109.8298 105.0907 107.3325 105.3075 111.204 117.7898 102.3563 109.3809 111.1929 111.3665 113.0467 109.3126 103.2683 109.245 112.7102 110.4511 112.1948 108.8628 106.4931 108.6567 106.7945 112.9169 112.4462 109.2523 110.7377 109.9675 110.2549 109.2814 107.9336 108.6111 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 6 6 6 3 3 3 17 17 17 1 1 1 2 2 2 7 7 7 1 1 1 2 2 2 4 4 4 3 3 3 8 8 8 9 9 9 4 4 4 10 10 10 11 11 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 3 3 3 6 6 6 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 2 4 7 5 12 13 1 4 7 5 8 9 5 8 9 5 8 9 14 15 16 14 15 16 14 15 16 6 10 11 6 10 11 6 10 11 1 12 13 1 12 13 1 12 88.3986 -24.4254 -150.5827 2.0119 -119.8988 122.3634 54.1432 166.8267 -64.5156 36.7661 -81.4267 157.7484 -79.2148 162.5924 41.7675 156.1652 37.9725 -82.8525 63.1336 -175.9873 -56.2508 -176.7178 -55.8387 63.8978 -55.0802 65.799 -174.4646 -34.7227 82.8299 -156.0165 82.0526 -160.3948 -39.2413 -154.4175 -36.8649 84.2887 20.8295 139.9985 -95.8087 -95.8733 23.2956 147.4884 142.4714 -98.3597 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0523 AuxInfo=1/0/N:7,5,4,6,3,2,1/rA:17OOCCCCCHHHHHHHHHH/rB:;s1s2;s3;s4;s1s5;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.352553 0.000000 1.437251 1.427623 0.000000 2.359722 2.393611 1.523445 0.000000 2.372890 2.966950 2.352150 1.510792 0.000000 1.435168 3.163527 2.335347 2.350630 1.513620 0.000000 2.421103 2.413025 1.520947 2.534430 3.705493 3.557470 0.000000 2.806149 3.331473 2.174843 1.096627 2.136771 2.740568 2.654155 0.000000 3.310041 2.545217 2.203027 1.094140 2.175238 3.321961 3.037473 1.782730 0.000000 2.863938 2.805229 2.745849 2.149322 1.096441 2.151717 4.227709 3.035555 2.415808 0.000000 3.299710 4.022889 3.334186 2.191880 1.093216 2.185300 4.546331 2.419104 2.689505 1.772169 0.000000 2.076865 3.619842 3.136500 3.288741 2.180737 1.093619 4.426177 3.801060 4.142323 2.377198 2.746436 0.000000 2.051936 4.081422 2.998917 2.847949 2.165204 1.095082 3.908725 2.813659 3.892618 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0.00003 0.01803 -0.05090 0.06618 0.07712 0.01024 -0.00349 1.18506 0.42134 0.30772 0.01330 0.41104 0.04086 0.56239 -0.00304 0.56191 0.15947 0.04206 -0.12952 -0.26674 0.40897 0.20468 -0.10262 -0.14600 -0.16081 0.36563 -0.52368 -0.27866 -0.13014 -0.24192 0.18987 -0.20084 -0.12181 -0.02678 0.10445 -0.73245 -0.72318 -0.27517 0.13696 0.06919 0.03933 -0.59255 0.18386 1.35791 0.75103 -0.30188 -0.61831 0.22921 -1.08819 -0.23315 0.78268 0.19244 0.27321 -0.18457 0.22527 0.35831 0.00122 -0.18300 0.54336 0.27750 0.31038 -0.27635 -0.03612 0.00798 -0.03905 -0.00525 -0.03300 -0.01313 0.01562 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13232 0.85937 0.94356 0.88941 0.97267 1.13046 1.34254 0.15417 0.34235 0.47049 1.13229 0.85947 0.94406 0.89310 1.14146 1.24182 1.08574 0.33611 0.45876 0.32523 1.17455 0.81402 0.77014 0.36561 0.88975 0.79526 0.78311 0.00049 0.09697 0.04324 1.17421 0.81418 0.72954 0.60631 0.86621 0.91878 0.91838 0.06706 0.21853 0.17416 1.17421 0.81424 0.72768 0.60041 0.89621 0.87112 0.93554 0.15358 0.08474 0.22777 1.17435 0.81419 0.74805 0.57662 0.74192 0.90623 0.97065 0.05689 0.10051 0.21300 1.17419 0.81428 0.72914 0.67326 0.89109 0.93157 0.91813 0.18025 0.21128 0.22647 0.51667 0.26913 0.51414 0.23092 0.51606 0.23536 0.51760 0.24624 0.52171 0.25602 0.52279 0.28044 0.51235 0.25128 0.51133 0.25729 0.51336 0.26179 0.49694 0.15506 -0.1789 -0.6517 -1.3849 1.5410 -36.1220 -46.5313 -43.1282 -0.9133 -1.2608 1.5536 5.8051 -4.6041 -1.2010 -0.9133 -1.2608 1.5536 -4.5405 -3.5802 4.0028 2.4094 4.8336 8.3565 -1.5309 4.1837 -0.1695 -2.0176 -476.2157 -225.9122 -177.4765 3.3486 -22.7128 5.1127 -0.5217 -13.2471 0.4887 -115.6611 -100.1205 -69.6643 4.8428 0.5343 -1.5263 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0523 AuxInfo=1/0/N:7,5,4,6,3,2,1/rA:17OOCCCCCHHHHHHHHHH/rB:;s1s2;s3;s4;s1s5;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.412046 0.000000 1.472666 1.474967 0.000000 2.391145 2.396411 1.539049 0.000000 2.438585 2.935909 2.406950 1.550339 0.000000 1.492873 3.134262 2.409483 2.431194 1.550422 0.000000 2.418372 2.478924 1.529076 2.626998 3.814004 3.676580 0.000000 2.811689 3.347561 2.171948 1.104675 2.207212 2.869857 2.747731 0.000000 3.340866 2.512264 2.192191 1.100903 2.225281 3.394618 3.091936 1.799084 0.000000 2.997566 2.771622 2.825600 2.178399 1.102376 2.193951 4.329350 3.085997 2.433082 0.000000 3.335793 4.006401 3.377340 2.222771 1.103050 2.216439 4.655036 2.475941 2.766034 1.793938 0.000000 2.121834 3.458924 3.141203 3.334618 2.226184 1.104071 4.456268 3.924111 4.163779 2.401500 2.850434 0.000000 2.099139 4.122603 3.141077 3.009411 2.221904 1.106107 4.145629 3.059139 4.054284 3.074527 2.432712 1.802163 0.000000 2.700253 3.435779 2.179176 2.874803 4.045853 3.824683 1.102919 2.561150 3.495252 4.784127 4.697054 4.741058 3.999017 0.000000 3.384759 2.704619 2.169639 2.941688 4.335451 4.517129 1.103236 3.081420 3.015080 4.725886 5.141330 5.295174 5.056369 1.799205 0.000000 2.637456 2.773113 2.174746 3.556940 4.528111 4.090039 1.105163 3.769219 4.052113 4.953001 5.450270 4.685640 4.574690 1.785624 1.793529 0.000000 2.540880 0.991931 2.011724 3.254403 3.666322 3.491420 2.681393 4.122114 3.485949 3.496836 4.766106 3.630692 4.459773 3.690485 3.020313 2.559127 0.000000 4.0498466 2.3049692 2.1454549 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 90 90 90 90 90 MxSgAt= 17 MxSgA2= 17. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1953 NPrTT= 9768 LenC2= 1936 LenP2D= 7357. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 4.26D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 90 90 90 90 90 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -346.335320567156 -346.386952980993 -0.051632413837 -346.520251879944 -0.133298898951 -346.524468995797 -0.004217115854 -346.526149649948 -0.001680654150 -346.526162570737 -0.000012920789 -346.526167839510 -0.000005268773 -346.526205447115 -0.000037607605 -346.526205543297 -0.000000096182 -346.526205542584 0.000000000714 -346.526205563223 -0.000000020639 -346.526205564058 -0.000000000836 -346.526205564081 -0.000000000023 -346.526205564089 -0.000000000008 -346.526205564 14 3.454235380430e+02 -1.494267146923e+03 4.605714054784e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9353544. IVT= 44144 IEndB= 44144 NGot= 4160749568 MDV= 4152318865 LenX= 4152318865 LenY= 4152310324 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.03894453e-02 -2.56392215e-01 -5.44863996e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.016070923 0.019636187 0.002399723 0.006756926 -0.018833792 0.014317004 -0.018876509 -0.009714960 -0.021181909 0.002862718 -0.012363662 -0.003518235 0.015200933 -0.009640791 0.008712439 0.025335594 0.009717508 -0.000493770 -0.004104307 0.007810312 -0.002359961 -0.004349914 0.001885168 -0.005464506 -0.005438002 -0.002225497 0.001081725 0.000185721 -0.002607174 0.004581260 0.005114816 -0.001444642 -0.003442236 0.003130822 0.003898707 0.005310323 0.005324817 0.004228383 -0.007590939 0.001488330 0.000915604 -0.004358682 -0.001278835 -0.006079640 -0.000825175 -0.003745331 0.006387707 0.003363690 -0.011536857 0.008430582 0.009469249 0.025335594 0.009163000 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -346.536077926122 -346.536104435782 -0.000026509660 -346.536104612029 -0.000000176247 -346.536104683528 -0.000000071499 -346.536104736282 -0.000000052754 -346.536104738480 -0.000000002199 -346.536104738609 -0.000000000129 -346.536104738620 -0.000000000010 -346.536104738616 0.000000000004 -346.536104739 9 3.448742193289e+02 -1.481845930263e+03 4.547893299218e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9353048. IVT= 44144 IEndB= 44144 NGot= 4160749568 MDV= 4152318865 LenX= 4152318865 LenY= 4152310324 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.756522 -18.753634 -9.996513 -9.937604 -9.898305 -9.897647 -9.886844 -0.956882 -0.896037 -0.710032 -0.687241 -0.613765 -0.537941 -0.514969 -0.457603 -0.429021 -0.410785 -0.386575 -0.369062 -0.358444 -0.338786 -0.314690 -0.309890 -0.299961 -0.293403 -0.263982 -0.230512 -0.203099 0.050656 0.068970 0.093482 0.107463 0.115719 0.122438 0.131185 0.134674 0.145421 0.153097 0.187158 0.191595 0.199885 0.212330 0.218489 0.235877 0.249424 0.270585 0.279500 0.287036 0.312305 0.324991 0.334790 0.364683 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2.611771 2.649009 2.698689 2.728620 2.655727 2.644374 2.738413 2.638892 2.825431 2.767870 5.113124 5.292691 57.411155 57.414380 57.395349 57.385681 57.374907 105.847069 105.846620 3.448742193289D+02 PT461.700S 2017-04-27T19:10:39.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O C C C C C H H H H H H H H H H -0.237335 -0.418048 0.266845 -0.487368 -0.485498 -0.302416 -0.749667 0.214207 0.254936 0.248574 0.236157 0.222276 0.196764 0.236362 0.231377 0.224843 0.347992 0.00000 -9.89765 -9.88684 -0.95688 -0.89604 -0.71003 -0.68724 -0.61376 -0.53794 -0.51497 -0.45760 -0.42902 -0.41079 -0.38658 -0.36906 -0.35844 -0.33879 -0.31469 -0.30989 -0.29996 -0.29340 -0.26398 -0.23051 -0.20310 0.05066 0.06897 0.09348 0.10746 0.11572 0.12244 0.13118 0.13467 0.14542 0.15310 0.18716 0.19160 0.19989 0.21233 0.21849 0.23588 0.24942 0.27059 0.27950 0.28704 0.31230 0.32499 0.33479 0.36468 0.38226 0.40702 0.41791 0.41996 0.44045 0.48474 0.48960 0.57251 0.65003 0.70369 0.80490 0.84308 0.85455 0.89593 0.90213 0.93208 0.96469 0.96883 0.98389 1.02817 1.06748 1.09023 1.11839 1.12440 1.13713 1.19188 1.23304 1.26106 1.37814 1.68090 1.81658 22.42251 22.54237 22.59908 22.62902 22.66288 41.52363 41.57707 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.75652 -18.75363 -9.99651 -9.93760 -9.89830 -9.89765 -9.88684 -0.95688 -0.89604 -0.71003 -0.68724 -0.61376 -0.53794 -0.51497 -0.45760 -0.42902 -0.41079 -0.38658 -0.36906 -0.35844 -0.33879 -0.31469 -0.30989 -0.29996 -0.29340 -0.26398 -0.23051 -0.20310 0.05066 0.06897 0.09348 0.10746 0.11572 0.12244 0.13118 0.13467 0.14542 0.15310 0.18716 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79 80 81 82 83 84 85 86 87 88 89 90 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13243 0.85929 0.94843 0.91094 0.95754 1.10494 1.33717 0.19036 0.35001 0.48326 1.13238 0.85942 0.94612 0.91453 1.27582 1.14647 1.01281 0.47445 0.40528 0.28033 1.17469 0.81395 0.77169 0.40219 0.87866 0.77540 0.76110 0.01549 0.08584 0.03861 1.17428 0.81420 0.72917 0.62414 0.84767 0.91206 0.91354 0.07596 0.19816 0.18443 1.17429 0.81426 0.72708 0.62089 0.88366 0.85443 0.92693 0.15657 0.09390 0.21460 1.17446 0.81419 0.74759 0.60485 0.71257 0.89232 0.96471 0.06133 0.10678 0.21435 1.17422 0.81431 0.72815 0.67767 0.88309 0.92895 0.91302 0.16476 0.21324 0.21233 0.51298 0.27417 0.51092 0.24147 0.51301 0.23867 0.51369 0.25752 0.51693 0.26518 0.51679 0.27788 0.50895 0.26510 0.50721 0.26736 0.50830 0.26611 0.48585 0.16919 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O C C C C C H H H H H H H H H H -0.274375 -0.447601 0.282372 -0.473605 -0.466624 -0.293144 -0.709743 0.212852 0.247607 0.248320 0.228791 0.217892 0.205335 0.225946 0.225427 0.225593 0.344959 0.00000 2.04785127e-01 -8.72438318e-02 -3.04042479e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5205 -0.2218 -0.7728 0.9578 -38.2096 -46.5257 -41.5127 -1.2634 -0.5157 2.9263 3.8731 -4.4430 0.5699 -1.2634 -0.5157 2.9263 3.5475 -1.8348 12.7805 3.2118 6.9312 5.7670 -0.8769 6.2678 2.0155 -3.4399 -502.2178 -235.4370 -172.7762 2.9458 -23.3412 7.0135 -0.3279 -22.7210 3.3473 -118.6728 -107.4876 -72.5438 5.7366 -2.2958 -2.9734 0 -346.5361047 2.822E-9 7.321E-5 2.8795703,-3.3032968,0.4237264,-0.9392946,-0.3834078,2.1756472 C01 [X(C5H10O2)] 0.2047851 -0.0872438 -0.3040425 @ -0.000002184 0.000220473 -0.000038621 0.000034271 0.000095613 -0.000074274 -0.000128661 -0.000321912 0.000068027 -0.000068232 0.000101391 0.000071152 -0.000007012 0.000096509 -0.000022656 0.000136687 -0.000124344 0.000004044 0.000049580 -0.000022389 0.000047488 0.000004365 0.000009983 0.000004390 0.000038383 -0.000009642 -0.000038313 0.000023251 0.000008684 -0.000013040 -0.000009858 0.000003813 0.000001442 -0.000014367 -0.000011384 -0.000010234 -0.000031191 0.000021357 0.000025980 -0.000029666 -0.000004642 0.000004892 -0.000011497 0.000009907 0.000002228 0.000001185 -0.000009363 0.000001045 0.000014949 -0.000064054 -0.000033552 92.0523 AuxInfo=1/0/N:7,5,4,6,3,2,1/rA:17OOCCCCCHHHHHHHHHH/rB:;s1s2;s3;s4;s1s5;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000023743 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 92.0523 0 1 AuxInfo=1/0/N:7,5,4,6,3,2,1/rA:17OOCCCCCHHHHHHHHHH/rB:;s1s2;s3;s4;s1s5;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2556.inp" -scrdir="/scratch/" chk=000023743-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000023743 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000295 0.000077 0.017526 0.006782 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.214840e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 335.6462424474 90 208 90 28 28 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0523 AuxInfo=1/0/N:7,5,4,6,3,2,1/rA:17OOCCCCCHHHHHHHHHH/rB:;s1s2;s3;s4;s1s5;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.412046 0.000000 1.472666 1.474968 0.000000 2.391146 2.396411 1.539050 0.000000 2.438585 2.935909 2.406950 1.550339 0.000000 1.492873 3.134263 2.409483 2.431195 1.550422 0.000000 2.418372 2.478924 1.529076 2.626998 3.814005 3.676581 0.000000 2.811689 3.347561 2.171948 1.104676 2.207212 2.869857 2.747731 0.000000 3.340866 2.512264 2.192192 1.100903 2.225282 3.394619 3.091936 1.799084 0.000000 2.997566 2.771623 2.825601 2.178398 1.102376 2.193950 4.329350 3.085997 2.433082 0.000000 3.335794 4.006402 3.377341 2.222771 1.103051 2.216440 4.655037 2.475941 2.766035 1.793938 0.000000 2.121834 3.458925 3.141203 3.334618 2.226184 1.104071 4.456268 3.924111 4.163780 2.401500 2.850434 0.000000 2.099139 4.122604 3.141077 3.009411 2.221904 1.106108 4.145630 3.059139 4.054285 3.074527 2.432712 1.802163 0.000000 2.700253 3.435779 2.179176 2.874803 4.045853 3.824683 1.102919 2.561150 3.495252 4.784127 4.697055 4.741058 3.999017 0.000000 3.384759 2.704619 2.169639 2.941688 4.335450 4.517129 1.103235 3.081420 3.015079 4.725885 5.141330 5.295173 5.056370 1.799204 0.000000 2.637456 2.773114 2.174746 3.556941 4.528111 4.090039 1.105162 3.769218 4.052113 4.953001 5.450270 4.685640 4.574690 1.785623 1.793529 0.000000 2.540880 0.991930 2.011723 3.254403 3.666322 3.491420 2.681392 4.122114 3.485949 3.496836 4.766106 3.630692 4.459773 3.690485 3.020312 2.559128 0.000000 C5H10O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0523 AuxInfo=1/0/N:7,5,4,6,3,2,1/rA:17OOCCCCCHHHHHHHHHH/rB:;s1s2;s3;s4;s1s5;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;; 4.0498457 2.3049688 2.1454542 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1953 NPrTT= 9768 LenC2= 1936 LenP2D= 7357. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 4.26D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 90 90 90 90 90 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -346.356695427262 -346.400179020184 -0.043483592922 -346.527911623591 -0.127732603406 -346.534238520917 -0.006326897326 -346.536026095567 -0.001787574650 -346.536061612647 -0.000035517080 -346.536068536346 -0.000006923699 -346.536129093435 -0.000060557089 -346.536129202492 -0.000000109057 -346.536129194841 0.000000007651 -346.536129227754 -0.000000032913 -346.536129228969 -0.000000001215 -346.536129229001 -0.000000000031 -346.536129228999 0.000000000002 -346.536129229 14 3.448741270670e+02 -1.481845760383e+03 4.547892616394e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=9353200. IVT= 44296 IEndB= 44296 NGot= 4160749568 MDV= 4152318713 LenX= 4152318713 LenY= 4152310172 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749304 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=9350208. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 3.21D-15 1.85D-09 XBig12= 5.02D+01 1.60D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 3.21D-15 1.85D-09 XBig12= 9.90D+00 4.81D-01. 51 vectors produced by pass 2 Test12= 3.21D-15 1.85D-09 XBig12= 2.32D-02 1.73D-02. 51 vectors produced by pass 3 Test12= 3.21D-15 1.85D-09 XBig12= 5.72D-06 2.43D-04. 22 vectors produced by pass 4 Test12= 3.21D-15 1.85D-09 XBig12= 2.00D-10 1.55D-06. 3 vectors produced by pass 5 Test12= 3.21D-15 1.85D-09 XBig12= 5.29D-15 7.83D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 229 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 58.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 65.797 0.699 55.279 -0.240 0.884 54.711 91.883 1.839 90.099 -2.799 -1.326 87.526 (Enter /mnt/data/applications/G09/g09/l716.exe) PT216.100S 2017-04-27T19:11:28.000+02:00 -18.75652 -18.75364 -9.99651 -9.93760 -9.89831 -9.89765 -9.88685 -0.95688 -0.89604 -0.71003 -0.68724 -0.61377 -0.53794 -0.51497 -0.45760 -0.42903 -0.41079 -0.38658 -0.36906 -0.35844 -0.33879 -0.31469 -0.30989 -0.29996 -0.29340 -0.26398 -0.23052 -0.20310 0.05065 0.06897 0.09348 0.10746 0.11572 0.12243 0.13118 0.13467 0.14542 0.15310 0.18715 0.19159 0.19988 0.21233 0.21849 0.23588 0.24943 0.27059 0.27950 0.28703 0.31231 0.32498 0.33479 0.36469 0.38226 0.40702 0.41791 0.41996 0.44045 0.48475 0.48959 0.57246 0.65002 0.70368 0.80489 0.84308 0.85455 0.89592 0.90213 0.93208 0.96469 0.96882 0.98390 1.02816 1.06748 1.09023 1.11839 1.12440 1.13714 1.19188 1.23303 1.26106 1.37815 1.68090 1.81656 22.42251 22.54238 22.59908 22.62902 22.66288 41.52362 41.57707 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O C C C C C H H H H H H H H H H -0.274328 -0.447546 0.282202 -0.473517 -0.466683 -0.293128 -0.709790 0.212848 0.247603 0.248340 0.228801 0.217888 0.205340 0.225960 0.225441 0.225606 0.344962 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O O C C C C C -0.274328 -0.102584 0.282202 -0.013066 0.010458 0.130101 -0.032783 0.00000 1.89014577e-01 -8.20213170e-02 -3.15485475e-01 6.57973745e+01 6.98816751e-01 5.52788308e+01 -2.39891489e-01 8.83719289e-01 5.47111298e+01 0.0007 0.0009 0.0010 13.0810 17.5821 21.6173 99.9190 176.9228 214.1727 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 99.7760 176.8684 214.1671 280.2838 326.7700 359.3611 423.8349 480.7010 585.6065 643.5839 747.9904 780.3319 846.5784 886.2189 896.8407 914.1368 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